Geometry & MOs

Info

ID:

323012

PubChem CID:

126671714

Reduced:

ClS2O4N11C53H56 (1)

Stoich.:

AB2C4D11E53F56 (1)

Weight, g/mol:

1001.36948

ΔHf, kcal/mol:

31.06

Dipole, Da:

3.78

IP(EA), eV:

 -8.32(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CN(C4)C5=CC=CC(=C5)C6=CN(N=C6)C(C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)O)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations